(3R,4S)-4-cyclopropyl-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 737052
• Molecular Formular: C17H19FN4O
• Molecular Mass: 314.3573632
• Monoisotopic Mass: 314.15428947
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H19FN4O/c18-13-4-2-1-3-11(13)15-7-16(21-20-15)17(23)22-8-12(10-5-6-10)14(19)9-22/h1-4,7,10,12,14H,5-6,8-9,19H2,(H,20,21)/t12-,14+/m1/s1
• InChIKey: GXVXKKJIYXFPAG-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.889671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4061528
• LogD (pH = 7.4): -0.38896775
• Log P: 0.7760682
• Molar Refractivity: 85.7555 cm^3
• Polarizability: 33.543766 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.2
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3